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About Introduction To First-Principles Modelling and Castep: Phil Hasnip
The document discusses approaches to modeling materials at the atomic level, including classical forcefield potentials that use parameterized expressions for atomic interactions but have limitations. It introduces first principles simulations using quantum mechanics and density functional theory (DFT) to predict atomic behavior without empirical parameters. DFT reformulates the many-body Schrodinger equation as individual electron equations based on electron density. Periodicity of crystal structures allows exploiting Bloch's theorem to describe electron wavefunctions as quasiperiodic plane waves. The document outlines computational methods in the CASTEP software to practically apply these techniques to simulate properties of materials from their electronic structure.
Detailed Information
| Author: | ['Peter Alfaro'] |
|---|---|
| Publication Year: | 2011 |
| Pages: | 53 |
| Language: | English |
| Format: | |
| Price: | FREE |
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